Chemical Physics Letters, Vol.693, 194-197, 2018
Electric multipole moments of XeCuX (X = F, Cl, Br, I)
We have calculated reference CCSD values for the electric moments of the XeCuX, X = F, Cl, Br, I molecules. Our values for the dipole moment are mu/ea(0) = -2.8399, -2.9875, -2.9935 and -2.9486 for XeCuF, XeCuCl, XeCuBr and XeCuI, respectively. A quantitative benchmark analysis over a series of widely used functionals reveals that from all DFT methods included in this work BHandHLYP yields values closest to the reference CCSD ones. (C) 2018 Elsevier B.V. All rights reserved.